6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 121717
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C14H17N3O4/c1-20-10-4-3-9(7-11(10)21-2)5-6-17-12(15)8-13(18)16-14(17)19/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,19)
• InChIKey: IQRPFYUBJZSLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(3,4-dimethoxyphenethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162216070
• PubChem CID: 686786

理论计算性质

• Acid pKa: 9.668329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5631526
• LogD (pH = 7.4): 0.5626465
• Log P: 0.5649775
• 摩尔折射率: 86.096 cm^3
• 极化性: 29.05671 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true